(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine

C16H16FNO2 — CID 81364742

IUPAC(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
SMILESC[C@H](NCc1cccc2c1OCO2)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11(12-4-2-6-14(17)8-12)18-9-13-5-3-7-15-16(13)20-10-19-15/h2-8,11,18H,9-10H2,1H3/t11-/m0/s1
InChIKeyZDLLVBRIRDHWGZ-NSHDSACASA-N
MW273.31 g/mol
LogP3.41
Rot. Bonds4

About (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine

(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine (PubChem CID 81364742) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
PubChem CID81364742
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
SMILESC[C@H](NCc1cccc2c1OCO2)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11(12-4-2-6-14(17)8-12)18-9-13-5-3-7-15-16(13)20-10-19-15/h2-8,11,18H,9-10H2,1H3/t11-/m0/s1
InChIKeyZDLLVBRIRDHWGZ-NSHDSACASA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871455
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
CID 63068178
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 43612771
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365032
N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
CID 61213022
N-[(2,3-dichlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43080559
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine (CID 81364742) is (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine is C[C@H](NCc1cccc2c1OCO2)c1cccc(F)c1.
What is the InChIKey of (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The InChIKey is ZDLLVBRIRDHWGZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11(12-4-2-6-14(17)8-12)18-9-13-5-3-7-15-16(13)20-10-19-15/h2-8,11,18H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine?
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine has a molecular weight of 273.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 81364742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).